C12H22N4O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)56XS
FormulaC12H22N4O8P
IUPAC InChI Key
KHWSVRDFHUWUDO-ZKWXMUAHSA-N
IUPAC InChI
InChI=1S/C12H23N4O8P/c1-6(10(18)13-4)15-12(20)9(5-24-25(21,22)23)16-11(19)7(2)14-8(3)17/h6-7,9H,5H2,1-4H3,(H,13,18)(H,14,17)(H,15,20)(H,16,19)(H2,21,22,23)/t6-,7-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CO[P@](=O)(O)[O-])C
Number of atoms47
Net Charge-1
Forcefieldmultiple
Molecule ID1205755
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:32:13 (hh:mm:ss)

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